N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide

C26H20Cl2F3N3O4S — CID 134180210

IUPACN-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4nc5ccc(C(F)(F)F)cc5o4)CC3)c(Cl)c2)nc1
InChIInChI=1S/C26H20Cl2F3N3O4S/c1-2-39(36,37)17-5-4-15(32-13-17)12-22(35)33-16-10-18(27)23(19(28)11-16)25(7-8-25)24-34-20-6-3-14(26(29,30)31)9-21(20)38-24/h3-6,9-11,13H,2,7-8,12H2,1H3,(H,33,35)
InChIKeyXBFAMXOJXCANEK-UHFFFAOYSA-N
MW598.43 g/mol
LogP6.60
Rot. Bonds7

About N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide

N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide (PubChem CID 134180210) has the molecular formula C26H20Cl2F3N3O4S and a molecular weight of 598.43 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide
PubChem CID134180210
Molecular FormulaC26H20Cl2F3N3O4S
Molecular Weight598.43 g/mol
Exact Mass597.05
IUPAC NameN-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4nc5ccc(C(F)(F)F)cc5o4)CC3)c(Cl)c2)nc1
InChIInChI=1S/C26H20Cl2F3N3O4S/c1-2-39(36,37)17-5-4-15(32-13-17)12-22(35)33-16-10-18(27)23(19(28)11-16)25(7-8-25)24-34-20-6-3-14(26(29,30)31)9-21(20)38-24/h3-6,9-11,13H,2,7-8,12H2,1H3,(H,33,35)
InChIKeyXBFAMXOJXCANEK-UHFFFAOYSA-N
XLogP6.60
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.43
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3,5-dichloro-4-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134180197
N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide
CID 134180139
N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
CID 134176527
N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
CID 134176531
N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179711
N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134180222
N-[3,5-dichloro-4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179744
N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179745
N-[3,5-dichloro-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134180171
N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide
CID 134176462
N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide
CID 134176149
1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one
CID 159530082

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide?
The IUPAC name of N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide (CID 134180210) is N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide.
What is the SMILES notation for N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide?
The canonical SMILES for N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4nc5ccc(C(F)(F)F)cc5o4)CC3)c(Cl)c2)nc1.
What is the InChIKey of N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide?
The InChIKey is XBFAMXOJXCANEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O4S/c1-2-39(36,37)17-5-4-15(32-13-17)12-22(35)33-16-10-18(27)23(19(28)11-16)25(7-8-25)24-34-20-6-3-14(26(29,30)31)9-21(20)38-24/h3-6,9-11,13H,2,7-8,12H2,1H3,(H,33,35).
What are the key properties of N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide?
N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide has a molecular weight of 598.43 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide is sourced from PubChem (CID 134180210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).